16040268
  -OEChem-10051720543D

 43 46  0     1  0  0  0  0  0999 V2000
    5.9231    0.3688   -0.7886 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8773   -3.9073    0.4627 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3084    0.8087   -2.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885    2.0018   -1.0059 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615    1.5176    3.2350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260   -4.9292   -0.6951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976    2.2351    0.4184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9632    3.7660    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    4.1756   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398    3.0996   -1.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2563    1.6445    1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392    1.4831    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199    1.1504   -1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916    0.7924   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672    0.2161    0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847   -0.0544   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470    1.5020    2.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206   -0.0967   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097   -0.8002    1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793   -1.4207    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428    0.4935   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4171   -1.4306   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062   -2.1340    1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599   -2.4493   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -0.3140   -0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -2.2280    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671   -1.6748   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617   -3.8159   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572    4.1458    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477    4.1713    1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866    4.1638   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875    5.1804   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460    2.7685   -2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017    3.4303   -2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1508    2.2120    0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2080    1.7389    2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6658    0.6855   -1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3356   -0.5762    2.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058   -1.8566    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    1.5552   -0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0079   -1.6604   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678   -2.9169    1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.3047   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 17  3  0  0  0  0
  6 28  3  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
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 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 19 23  2  0  0  0  0
 19 38  1  0  0  0  0
 20 26  1  0  0  0  0
 20 39  1  0  0  0  0
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 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06972

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/TZCXQSNBTXDAJG-QFIPXVFZSA-N/SDF?record_type=3d

> <SMILES>
ClC1=CC(=CC(Cl)=C1)C1=C(C#N)[C@@]2(CC3=CC=C(C=C3)C#N)CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H15Cl2N3O/c23-17-8-16(9-18(24)10-17)20-19(13-26)22(6-1-7-27(22)21(20)28)11-14-2-4-15(12-25)5-3-14/h2-5,8-10H,1,6-7,11H2/t22-/m0/s1

> <INCHI_KEY>
TZCXQSNBTXDAJG-QFIPXVFZSA-N

> <FORMULA>
C22H15Cl2N3O

> <MOLECULAR_WEIGHT>
408.28

> <EXACT_MASS>
407.059217531

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.438704150148487e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
41.14329149069038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7aS)-7a-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7a-tetrahydro-1H-pyrrolizine-7-carbonitrile

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.59220803

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4636051722811002

> <JCHEM_POLAR_SURFACE_AREA>
67.89

> <JCHEM_REFRACTIVITY>
109.3241

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$